data_Q6J
#

_chem_comp.id                                   Q6J
_chem_comp.name                                 5alpha-dihydronandrolone
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H28 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-25
_chem_comp.pdbx_modified_date                   2021-03-13
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       276.414
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q6J
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6UFS
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
Q6J  C1   C1   C  0  1  N  N  N  5.705  14.146  12.241  -4.537  -0.234  -0.129  C1   Q6J   1  
Q6J  C10  C2   C  0  1  N  N  N  5.810  10.577  13.699  -1.556   2.142  -0.358  C10  Q6J   2  
Q6J  C11  C3   C  0  1  N  N  N  5.102   9.252  13.470  -0.164   2.111   0.274  C11  Q6J   3  
Q6J  C12  C4   C  0  1  N  N  R  5.062   8.881  11.993   0.530   0.800  -0.104  C12  Q6J   4  
Q6J  C13  C5   C  0  1  N  N  R  4.353   9.998  11.181  -0.294  -0.373   0.446  C13  Q6J   5  
Q6J  C16  C6   C  0  1  N  N  S  4.324   7.569  11.758   1.909   0.735   0.526  C16  Q6J   6  
Q6J  C17  C7   C  0  1  N  N  S  4.331   7.122  10.284   2.569  -0.583   0.038  C17  Q6J   7  
Q6J  C18  C8   C  0  1  N  N  N  3.615   8.197   9.457   1.835  -1.731   0.703  C18  Q6J   8  
Q6J  C19  C9   C  0  1  N  N  N  4.195   9.605   9.698   0.380  -1.713   0.167  C19  Q6J   9  
Q6J  C2   C10  C  0  1  N  N  N  6.006  12.970  13.143  -3.764   1.005  -0.520  C2   Q6J  10  
Q6J  C24  C11  C  0  1  N  N  N  4.716   6.301  12.544   2.916   1.783   0.040  C24  Q6J  11  
Q6J  C25  C12  C  0  1  N  N  N  4.085   5.150  11.719   4.286   1.126   0.363  C25  Q6J  12  
Q6J  C26  C13  C  0  1  N  N  S  3.586   5.783  10.396   4.036  -0.402   0.415  C26  Q6J  13  
Q6J  C27  C14  C  0  1  N  N  N  5.737   6.853   9.713   2.436  -0.697  -1.482  C27  Q6J  14  
Q6J  C3   C15  C  0  1  N  N  S  5.182  11.705  12.883  -2.388   0.965   0.158  C3   Q6J  15  
Q6J  C4   C16  C  0  1  N  N  S  5.088  11.344  11.392  -1.690  -0.352  -0.182  C4   Q6J  16  
Q6J  C5   C17  C  0  1  N  N  N  4.430  12.536  10.682  -2.497  -1.529   0.373  C5   Q6J  17  
Q6J  C6   C18  C  0  1  N  N  N  5.278  13.809  10.825  -3.865  -1.579  -0.302  C6   Q6J  18  
Q6J  O1   O1   O  0  1  N  N  N  5.828  15.280  12.628  -5.657  -0.152   0.314  O1   Q6J  19  
Q6J  O27  O2   O  0  1  N  N  N  3.789   4.982   9.259   4.876  -1.074  -0.526  O27  Q6J  20  
Q6J  H1   H1   H  0  1  N  N  N  6.865  10.472  13.407  -2.051   3.077  -0.097  H1   Q6J  21  
Q6J  H2   H2   H  0  1  N  N  N  5.749  10.833  14.767  -1.462   2.072  -1.441  H2   Q6J  22  
Q6J  H3   H3   H  0  1  N  N  N  4.071   9.329  13.846   0.422   2.953  -0.094  H3   Q6J  23  
Q6J  H4   H4   H  0  1  N  N  N  5.635   8.463  14.021  -0.254   2.177   1.358  H4   Q6J  24  
Q6J  H5   H5   H  0  1  N  N  N  6.093   8.781  11.623   0.613   0.722  -1.188  H5   Q6J  25  
Q6J  H6   H6   H  0  1  N  N  N  3.342  10.111  11.599  -0.392  -0.259   1.525  H6   Q6J  26  
Q6J  H7   H7   H  0  1  N  N  N  3.271   7.764  12.008   1.831   0.758   1.613  H7   Q6J  27  
Q6J  H8   H8   H  0  1  N  N  N  2.550   8.202   9.730   2.314  -2.675   0.444  H8   Q6J  28  
Q6J  H9   H9   H  0  1  N  N  N  3.719   7.950   8.390   1.834  -1.599   1.785  H9   Q6J  29  
Q6J  H10  H10  H  0  1  N  N  N  5.187   9.651   9.225  -0.189  -2.505   0.654  H10  Q6J  30  
Q6J  H11  H11  H  0  1  N  N  N  3.526  10.336   9.220   0.393  -1.894  -0.907  H11  Q6J  31  
Q6J  H12  H12  H  0  1  N  N  N  7.068  12.713  13.019  -3.637   1.030  -1.602  H12  Q6J  32  
Q6J  H13  H13  H  0  1  N  N  N  5.823  13.285  14.181  -4.307   1.892  -0.195  H13  Q6J  33  
Q6J  H14  H14  H  0  1  N  N  N  4.302   6.327  13.563   2.812   1.950  -1.032  H14  Q6J  34  
Q6J  H15  H15  H  0  1  N  N  N  5.810   6.193  12.596   2.795   2.717   0.588  H15  Q6J  35  
Q6J  H16  H16  H  0  1  N  N  N  3.243   4.705  12.269   5.007   1.360  -0.419  H16  Q6J  36  
Q6J  H17  H17  H  0  1  N  N  N  4.837   4.375  11.510   4.652   1.479   1.327  H17  Q6J  37  
Q6J  H18  H18  H  0  1  N  N  N  2.514   6.000  10.510   4.216  -0.781   1.421  H18  Q6J  38  
Q6J  H19  H19  H  0  1  N  N  N  6.237   6.081  10.316   2.987  -1.570  -1.831  H19  Q6J  39  
Q6J  H20  H20  H  0  1  N  N  N  5.650   6.506   8.673   1.384  -0.800  -1.748  H20  Q6J  40  
Q6J  H21  H21  H  0  1  N  N  N  6.328   7.780   9.742   2.843   0.200  -1.950  H21  Q6J  41  
Q6J  H22  H22  H  0  1  N  N  N  4.162  11.876  13.259  -2.511   1.050   1.238  H22  Q6J  42  
Q6J  H23  H23  H  0  1  N  N  N  6.111  11.236  11.002  -1.603  -0.449  -1.265  H23  Q6J  43  
Q6J  H24  H24  H  0  1  N  N  N  3.439  12.714  11.125  -1.964  -2.461   0.183  H24  Q6J  44  
Q6J  H25  H25  H  0  1  N  N  N  4.317  12.299   9.614  -2.627  -1.399   1.448  H25  Q6J  45  
Q6J  H26  H26  H  0  1  N  N  N  6.186  13.683  10.217  -4.474  -2.357   0.158  H26  Q6J  46  
Q6J  H27  H27  H  0  1  N  N  N  4.691  14.654  10.437  -3.743  -1.787  -1.365  H27  Q6J  47  
Q6J  H28  H28  H  0  1  N  N  N  3.317   4.164   9.359   5.821  -0.993  -0.337  H28  Q6J  48  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
Q6J  O27  C26  SING  N  N   1  
Q6J  C18  C19  SING  N  N   2  
Q6J  C18  C17  SING  N  N   3  
Q6J  C19  C13  SING  N  N   4  
Q6J  C27  C17  SING  N  N   5  
Q6J  C17  C26  SING  N  N   6  
Q6J  C17  C16  SING  N  N   7  
Q6J  C26  C25  SING  N  N   8  
Q6J  C5   C6   SING  N  N   9  
Q6J  C5   C4   SING  N  N  10  
Q6J  C6   C1   SING  N  N  11  
Q6J  C13  C4   SING  N  N  12  
Q6J  C13  C12  SING  N  N  13  
Q6J  C4   C3   SING  N  N  14  
Q6J  C25  C24  SING  N  N  15  
Q6J  C16  C12  SING  N  N  16  
Q6J  C16  C24  SING  N  N  17  
Q6J  C12  C11  SING  N  N  18  
Q6J  C1   O1   DOUB  N  N  19  
Q6J  C1   C2   SING  N  N  20  
Q6J  C3   C2   SING  N  N  21  
Q6J  C3   C10  SING  N  N  22  
Q6J  C11  C10  SING  N  N  23  
Q6J  C10  H1   SING  N  N  24  
Q6J  C10  H2   SING  N  N  25  
Q6J  C11  H3   SING  N  N  26  
Q6J  C11  H4   SING  N  N  27  
Q6J  C12  H5   SING  N  N  28  
Q6J  C13  H6   SING  N  N  29  
Q6J  C16  H7   SING  N  N  30  
Q6J  C18  H8   SING  N  N  31  
Q6J  C18  H9   SING  N  N  32  
Q6J  C19  H10  SING  N  N  33  
Q6J  C19  H11  SING  N  N  34  
Q6J  C2   H12  SING  N  N  35  
Q6J  C2   H13  SING  N  N  36  
Q6J  C24  H14  SING  N  N  37  
Q6J  C24  H15  SING  N  N  38  
Q6J  C25  H16  SING  N  N  39  
Q6J  C25  H17  SING  N  N  40  
Q6J  C26  H18  SING  N  N  41  
Q6J  C27  H19  SING  N  N  42  
Q6J  C27  H20  SING  N  N  43  
Q6J  C27  H21  SING  N  N  44  
Q6J  C3   H22  SING  N  N  45  
Q6J  C4   H23  SING  N  N  46  
Q6J  C5   H24  SING  N  N  47  
Q6J  C5   H25  SING  N  N  48  
Q6J  C6   H26  SING  N  N  49  
Q6J  C6   H27  SING  N  N  50  
Q6J  O27  H28  SING  N  N  51  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
Q6J  SMILES            ACDLabs               12.01  "C2(=O)CC1CCC3C(C1CC2)CCC4(C3CCC4O)C"  
Q6J  InChI             InChI                 1.03   "InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1"  
Q6J  InChIKey          InChI                 1.03   RHVBIEJVJWNXBU-PNOKGRBDSA-N  
Q6J  SMILES_CANONICAL  CACTVS                3.385  "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O"  
Q6J  SMILES            CACTVS                3.385  "C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CC[CH]2O"  
Q6J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@H]3CCC(=O)C4"  
Q6J  SMILES            "OpenEye OEToolkits"  2.0.7  "CC12CCC3C(C1CCC2O)CCC4C3CCC(=O)C4"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
Q6J  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one"  
Q6J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(5~{S},8~{R},9~{R},10~{S},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q6J  "Create component"  2019-09-25  RCSB  
Q6J  "Initial release"   2020-05-20  RCSB  
Q6J  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     Q6J
_pdbx_chem_comp_synonyms.name        "(5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
